N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide

C24H23N5O4 — CID 2911841

IUPACN-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C24H23N5O4/c1-3-4-5-16-6-10-19(11-7-16)28-26-20-12-9-18(15-21(20)27-28)25-24(30)17-8-13-23(33-2)22(14-17)29(31)32/h6-15H,3-5H2,1-2H3,(H,25,30)
InChIKeyJBQIHIHAWCCCDI-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.93
Rot. Bonds8

About N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide

N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 2911841) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
PubChem CID2911841
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC NameN-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
SMILESCCCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C24H23N5O4/c1-3-4-5-16-6-10-19(11-7-16)28-26-20-12-9-18(15-21(20)27-28)25-24(30)17-8-13-23(33-2)22(14-17)29(31)32/h6-15H,3-5H2,1-2H3,(H,25,30)
InChIKeyJBQIHIHAWCCCDI-UHFFFAOYSA-N
XLogP4.93
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
N-[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 3425515
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117274
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methyl-3-nitrobenzamide
CID 1363588
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111010
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
3,5-dibromo-N-[2-(4-butylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 17318934
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide (CID 2911841) is N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide is CCCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is JBQIHIHAWCCCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-3-4-5-16-6-10-19(11-7-16)28-26-20-12-9-18(15-21(20)27-28)25-24(30)17-8-13-23(33-2)22(14-17)29(31)32/h6-15H,3-5H2,1-2H3,(H,25,30).
What are the key properties of N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide?
N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 445.48 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 2911841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).